GENERAL INFO

Title: 000294178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -735.314664289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5689 1.7634 0.4417 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6513 -98.2404 -105.4189 -0.2004 -5.3432 3.3770

JOB |

Energies

Energy Value Units
SCF Done: -735.314673145 Eh
Zero-point correction 0.201798 Eh
Thermal correction to Energy 0.216391 Eh
Thermal correction to Enthalpy 0.217336 Eh
Thermal correction to Gibbs Free Energy 0.156320 Eh
Sum of electronic and zero-point Energies -735.112875 Eh
Sum of electronic and thermal Energies -735.098282 Eh
Sum of electronic and thermal Enthalpies -735.097338 Eh
Sum of electronic and thermal Free Energies -735.158353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 1.6185 0.7219 1.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0139 -99.5414 -103.7649 3.0929 -5.0926 3.7209

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